(1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide

C28H25ClFN3O2 — CID 175483305

IUPAC(1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C(C)C3COCc3ccccc3)ncc2c(Cl)c1F
InChIInChI=1S/C28H25ClFN3O2/c1-16-8-9-31-12-21(16)20-10-19-11-24(32-13-22(19)26(29)27(20)30)33-28(34)25-17(2)23(25)15-35-14-18-6-4-3-5-7-18/h3-13,17,23,25H,14-15H2,1-2H3,(H,32,33,34)/t17?,23?,25-/m0/s1
InChIKeyDCZUZXJFXODTIF-JOYOMSCZSA-N
MW489.98 g/mol
LogP6.44
Rot. Bonds7

About (1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide

(1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide (PubChem CID 175483305) has the molecular formula C28H25ClFN3O2 and a molecular weight of 489.98 g/mol. Its IUPAC name is (1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
PubChem CID175483305
Molecular FormulaC28H25ClFN3O2
Molecular Weight489.98 g/mol
Exact Mass489.16
IUPAC Name(1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C(C)C3COCc3ccccc3)ncc2c(Cl)c1F
InChIInChI=1S/C28H25ClFN3O2/c1-16-8-9-31-12-21(16)20-10-19-11-24(32-13-22(19)26(29)27(20)30)33-28(34)25-17(2)23(25)15-35-14-18-6-4-3-5-7-18/h3-13,17,23,25H,14-15H2,1-2H3,(H,32,33,34)/t17?,23?,25-/m0/s1
InChIKeyDCZUZXJFXODTIF-JOYOMSCZSA-N
XLogP6.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
CID 135343434
N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
CID 135344436
tert-butyl N-[3-[[(1S,2S)-2-ethyl-3-methylcyclopropanecarbonyl]amino]-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921398
tert-butyl N-[7-fluoro-3-[[(1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342311
N-[8-chloro-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 163747523
(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342998
(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
N-[8-amino-7-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide
CID 135342760
(1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342329
trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 175483248
tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342846
cis-(1R,2R)-N-[8-chloro-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921661

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide (CID 175483305) is (1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3C(C)C3COCc3ccccc3)ncc2c(Cl)c1F.
What is the InChIKey of (1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide?
The InChIKey is DCZUZXJFXODTIF-JOYOMSCZSA-N. The full InChI is InChI=1S/C28H25ClFN3O2/c1-16-8-9-31-12-21(16)20-10-19-11-24(32-13-22(19)26(29)27(20)30)33-28(34)25-17(2)23(25)15-35-14-18-6-4-3-5-7-18/h3-13,17,23,25H,14-15H2,1-2H3,(H,32,33,34)/t17?,23?,25-/m0/s1.
What are the key properties of (1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide?
(1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide has a molecular weight of 489.98 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 175483305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).